methyl 2-[2-(4-pentan-3-ylpyridin-1-ium-1-yl)ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: methyl 2-[2-(4-pentan-3-ylpyridin-1-ium-1-yl)ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 2-[[2-[4-(1-ethylpropyl)pyridin-1-ium-1-yl]acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[1-oxo-2-(4-pentan-3-yl-1-pyridin-1-iumyl)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-[[2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[[2-[4-(1-ethylpropyl)pyridin-1-ium-1-yl]acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C22H29N2O3S+ MolecularWeight: 401.54226

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC)C1=CC=[N+](C=C1)CC(=O)NC2=C(C3=C(S2)CCCC3)C(=O)OC

Isomeric SMILES

CCC(CC)C1=CC=[N+](C=C1)CC(=O)NC2=C(C3=C(S2)CCCC3)C(=O)OC

InChI

InChI=1S/C22H28N2O3S/c1-4-15(5-2)16-10-12-24(13-11-16)14-19(25)23-21-20(22(26)27-3)17-8-6-7-9-18(17)28-21/h10-13,15H,4-9,14H2,1-3H3/p+1